GENERAL INFO

Title: 000268047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO7
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1083.04584391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3885 1.1272 0.7213 7.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7911 -123.4041 -114.6703 -11.7511 2.9052 8.1663

JOB |

Energies

Energy Value Units
SCF Done: -1083.04579618 Eh
Zero-point correction 0.248479 Eh
Thermal correction to Energy 0.267653 Eh
Thermal correction to Enthalpy 0.268597 Eh
Thermal correction to Gibbs Free Energy 0.197215 Eh
Sum of electronic and zero-point Energies -1082.797317 Eh
Sum of electronic and thermal Energies -1082.778143 Eh
Sum of electronic and thermal Enthalpies -1082.777199 Eh
Sum of electronic and thermal Free Energies -1082.848581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3569 0.9918 -1.1280 7.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7716 -125.2977 -112.5083 12.1038 0.5906 -6.3073

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